1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C15H21ClN2O — CID 108914972

IUPAC1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NCc1ccccc1Cl)C(C)(C)C
InChIInChI=1S/C15H21ClN2O/c1-11(15(2,3)4)9-17-14(19)18-10-12-7-5-6-8-13(12)16/h5-9H,10H2,1-4H3,(H2,17,18,19)/b11-9+
InChIKeyUCSUIYNMMZDDPY-PKNBQFBNSA-N
MW280.80 g/mol
LogP4.09
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108914972) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108914972
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NCc1ccccc1Cl)C(C)(C)C
InChIInChI=1S/C15H21ClN2O/c1-11(15(2,3)4)9-17-14(19)18-10-12-7-5-6-8-13(12)16/h5-9H,10H2,1-4H3,(H2,17,18,19)/b11-9+
InChIKeyUCSUIYNMMZDDPY-PKNBQFBNSA-N
XLogP4.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300170
N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-2-methylpropanamide
CID 71847666
1-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133587
1-[(2-chlorophenyl)methyl]-3-(2-methylphenyl)urea
CID 6468848
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914944
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263929
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
3-[(2-chlorophenyl)methyl]-1,1-diphenylurea
CID 134110940

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108914972) is 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)NCc1ccccc1Cl)C(C)(C)C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is UCSUIYNMMZDDPY-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11(15(2,3)4)9-17-14(19)18-10-12-7-5-6-8-13(12)16/h5-9H,10H2,1-4H3,(H2,17,18,19)/b11-9+.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 280.80 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108914972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).